2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane

C15H21BrO2 — CID 66043103

IUPAC2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane
SMILESCOc1ccc(CC(CBr)CC2CCCO2)cc1
InChIInChI=1S/C15H21BrO2/c1-17-14-6-4-12(5-7-14)9-13(11-16)10-15-3-2-8-18-15/h4-7,13,15H,2-3,8-11H2,1H3
InChIKeyWFPVBYYBANYWQE-UHFFFAOYSA-N
MW313.23 g/mol
LogP3.82
Rot. Bonds6

About 2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane

2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane (PubChem CID 66043103) has the molecular formula C15H21BrO2 and a molecular weight of 313.23 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane
PubChem CID66043103
Molecular FormulaC15H21BrO2
Molecular Weight313.23 g/mol
Exact Mass312.07
IUPAC Name2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane
SMILESCOc1ccc(CC(CBr)CC2CCCO2)cc1
InChIInChI=1S/C15H21BrO2/c1-17-14-6-4-12(5-7-14)9-13(11-16)10-15-3-2-8-18-15/h4-7,13,15H,2-3,8-11H2,1H3
InChIKeyWFPVBYYBANYWQE-UHFFFAOYSA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-ol
CID 66058016
1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene
CID 66042501
2-[(4-methoxyphenyl)methyl]-N-methyl-5-(oxolan-2-yl)pentan-1-amine
CID 65166606
1-[2-(bromomethyl)-4-cyclopentylbutyl]-4-methoxybenzene
CID 114193331
2-[4-(bromomethyl)-5-(4-fluorophenyl)pentyl]oxolane
CID 66042483
2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane
CID 66042689
N-methyl-2-[(4-methylphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 62549112
2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane
CID 65158018
2-[(4-bromophenyl)methyl]-N-tert-butyl-3-(oxolan-2-yl)propan-1-amine
CID 62549280
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxolane
CID 65158211
2-[2-bromo-2-(2-fluoro-4-methoxyphenyl)ethyl]oxolane
CID 65158223
2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride
CID 2904909

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane?
The IUPAC name of 2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane (CID 66043103) is 2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane.
What is the SMILES notation for 2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane?
The canonical SMILES for 2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane is COc1ccc(CC(CBr)CC2CCCO2)cc1.
What is the InChIKey of 2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane?
The InChIKey is WFPVBYYBANYWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO2/c1-17-14-6-4-12(5-7-14)9-13(11-16)10-15-3-2-8-18-15/h4-7,13,15H,2-3,8-11H2,1H3.
What are the key properties of 2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane?
2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane has a molecular weight of 313.23 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-(4-methoxyphenyl)propyl]oxolane is sourced from PubChem (CID 66043103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).